2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid

C9H15NO3 — CID 114898189

IUPAC2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
SMILESCC1CCN(C(=O)C(C)C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-6-3-4-10(5-6)8(11)7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyBGHHPCSXMHFCLA-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.58
Rot. Bonds2

About 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid

2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid (PubChem CID 114898189) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
PubChem CID114898189
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid
SMILESCC1CCN(C(=O)C(C)C(=O)O)C1
InChIInChI=1S/C9H15NO3/c1-6-3-4-10(5-6)8(11)7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKeyBGHHPCSXMHFCLA-UHFFFAOYSA-N
XLogP0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(4-methylazepan-1-yl)-3-oxopropanoic acid
CID 114898450
2,3-dimethyl-4-(3-methylpyrrolidin-1-yl)-4-oxobutanoic acid
CID 103498005
3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 130943626
2-methyl-3-oxo-3-(3-propylpyrrolidin-1-yl)propanoic acid
CID 114898961
3-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 170768798
(2R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 79013338
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-3-oxopropanoic acid
CID 114898402
2-hydroxy-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 126991157
3-(4-acetamidopiperidin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898933
(2R)-2-amino-1-(3,5-dimethylazepan-1-yl)propan-1-one
CID 130747616
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
3-(3-ethyl-4-methylpiperazin-1-yl)-2-methyl-3-oxopropanoic acid
CID 114898444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid (CID 114898189) is 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid is CC1CCN(C(=O)C(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid?
The InChIKey is BGHHPCSXMHFCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6-3-4-10(5-6)8(11)7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid?
2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylpyrrolidin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 114898189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).